9-[5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 103191
• Molecular Formular: C10H12N4O3
• Molecular Mass: 236.22728
• Monoisotopic Mass: 236.09094026
• SMILES: OCC1CCC(O1)n1cnc2c1nc[nH]c2=O
• Canonical SMILES: OCC1CCC(O1)n1cnc2c1nc[nH]c2=O
• InChI: InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)
• InChIKey: BXZVVICBKDXVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: didanosine
• Synonyms: DDI; 2',3'-DIDEOXYINOSINE

Database IDs

• CAS Number: 69655-05-6
• PubChem SID: 162090328
• PubChem CID: 3043

CALCULATED PROPERTIES

• Acid pKa: 8.934663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.86939377
• LogD (pH = 7.4): -0.88030183
• Log P: -0.8692472
• Molar Refractivity: 59.0272 cm^3
• Polarizability: 21.754555 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: NM7460700
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02150881

Crystalline

REFERENCES

• Chu, C.K., et al., J. Org. Chem., 54 , 2217 (1989).